!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26963.305762
!DATE
PBC    7.3978    7.3976    7.3976   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Al       0.000000000    0.000000000    3.698813917 CORE 0      al      Al  0.043
Al       0.000000000    3.698813917    7.397627834 CORE 0      al      Al  0.043
Fe       7.397833217    3.698813917    3.698813917 CORE 0      fe      Fe  1.971
Fe       3.698916608    7.397627834    7.397627834 CORE 0      fe      Fe  1.971
Fe       3.698916608    7.397627834    3.698813917 CORE 0      fe      Fe  1.971
Fe       3.698916608    3.698813917    7.397627834 CORE 0      fe      Fe  1.971
Al       3.698916608    3.698813917    3.698813917 CORE 0      al      Al  0.043
Fe       1.843666427    1.849385349    1.849385349 CORE 0      fe      Fe  1.971
Fe       1.843666427    1.849385349    5.548242485 CORE 0      fe      Fe  1.971
Fe       1.843666427    5.548242485    1.849385349 CORE 0      fe      Fe  1.971
Fe       1.843666427    5.548242485    5.548242485 CORE 0      fe      Fe  1.971
Fe       5.554166790    1.849385349    1.849385349 CORE 0      fe      Fe  1.971
Fe       5.554166790    1.849385349    5.548242485 CORE 0      fe      Fe  1.971
Fe       5.554166790    5.548242485    1.849385349 CORE 0      fe      Fe  1.971
Fe       5.554166790    5.548242485    5.548242485 CORE 0      fe      Fe  1.971
O        1.834777946    1.849737443    7.397627834 CORE 0      o       O   0.513
O        1.846373662    1.849585702    3.698813917 CORE 0      o       O   0.513
O        1.834777946    5.547890391    7.397627834 CORE 0      o       O   0.513
O        1.846373662    5.548042132    3.698813917 CORE 0      o       O   0.513
O        5.563055271    1.849737443    7.397627834 CORE 0      o       O   0.513
O        5.551459555    1.849585702    3.698813917 CORE 0      o       O   0.513
O        5.563055271    5.547890391    7.397627834 CORE 0      o       O   0.513
O        5.551459555    5.548042132    3.698813917 CORE 0      o       O   0.513
O        0.000000000    1.843275520    1.843275520 CORE 0      o       O   0.513
O        0.000000000    1.843275520    5.554352313 CORE 0      o       O   0.513
O        0.000000000    5.554352313    1.843275520 CORE 0      o       O   0.513
O        0.000000000    5.554352313    5.554352313 CORE 0      o       O   0.513
O        3.698916608    1.854876483    1.854876483 CORE 0      o       O   0.513
O        3.698916608    1.854876483    5.542751350 CORE 0      o       O   0.513
O        3.698916608    5.542751350    1.854876483 CORE 0      o       O   0.513
O        3.698916608    5.542751350    5.542751350 CORE 0      o       O   0.513
O        1.834777946    7.397627834    1.849737443 CORE 0      o       O   0.513
O        1.834777946    7.397627834    5.547890391 CORE 0      o       O   0.513
O        1.846373662    3.698813917    1.849585702 CORE 0      o       O   0.513
O        1.846373662    3.698813917    5.548042132 CORE 0      o       O   0.513
O        5.563055271    7.397627834    1.849737443 CORE 0      o       O   0.513
O        5.563055271    7.397627834    5.547890391 CORE 0      o       O   0.513
O        5.551459555    3.698813917    1.849585702 CORE 0      o       O   0.513
O        5.551459555    3.698813917    5.548042132 CORE 0      o       O   0.513
end
end
